REMARK Name = BDB036614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.007 -2.571 -2.353 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.142 -2.205 -3.288 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.779 -2.112 -1.304 0.00 0.00 +0.188 A ATOM 4 C LIG 1 1.954 -1.330 -1.469 0.00 0.00 +0.068 A ATOM 5 C LIG 1 2.376 -1.092 -0.176 0.00 0.00 +0.171 A ATOM 6 C LIG 1 3.501 -0.347 0.167 0.00 0.00 +0.076 A ATOM 7 C LIG 1 4.246 0.199 -0.890 0.00 0.00 +0.078 A ATOM 8 C LIG 1 3.839 -0.028 -2.234 0.00 0.00 +0.142 A ATOM 9 O LIG 1 1.520 -1.688 0.694 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 2.695 -0.788 -2.535 0.00 0.00 +0.062 A ATOM 11 N LIG 1 0.520 -2.331 -0.013 0.00 0.00 -0.061 NA BRANCH 8 12 ATOM 12 O LIG 1 4.637 0.571 -3.185 0.00 0.00 -0.493 OA ATOM 13 C LIG 1 4.397 0.235 -4.546 0.00 0.00 +0.277 C ENDBRANCH 8 12 BRANCH 7 14 ATOM 14 N LIG 1 5.434 0.947 -0.677 0.00 0.00 -0.297 N ATOM 15 H LIG 1 5.622 1.548 -1.483 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.220 1.045 0.417 0.00 0.00 +0.119 A ATOM 17 N LIG 1 6.378 0.046 1.343 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.957 -0.875 1.335 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 7.222 0.356 2.343 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.662 1.568 2.001 0.00 0.00 +0.068 A ATOM 21 C LIG 1 7.085 2.041 0.808 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.686 2.362 2.850 0.00 0.00 +0.040 C ATOM 23 C LIG 1 9.989 2.795 2.225 0.00 0.00 +0.010 C ATOM 24 C LIG 1 9.979 1.699 3.250 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 S LIG 1 -1.547 -3.206 -2.153 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.408 -4.418 -1.377 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.122 -3.252 -3.485 0.00 0.00 -0.150 OA BRANCH 25 31 ATOM 28 C LIG 1 -3.751 0.097 0.181 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -3.840 -1.243 0.579 0.00 0.00 +0.053 A ATOM 30 C LIG 1 -3.171 -2.261 -0.119 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -2.427 -1.959 -1.259 0.00 0.00 +0.191 A ATOM 32 C LIG 1 -2.379 -0.635 -1.706 0.00 0.00 +0.151 A ATOM 33 C LIG 1 -3.005 0.383 -0.976 0.00 0.00 +0.053 A BRANCH 28 35 ATOM 34 N LIG 1 -5.908 1.294 0.856 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 -4.431 1.247 0.926 0.00 0.00 +0.087 C ATOM 36 C LIG 1 -3.904 1.430 2.366 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -4.622 0.582 3.408 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -6.130 0.705 3.254 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -6.590 0.431 1.822 0.00 0.00 +0.085 C BRANCH 34 41 ATOM 40 C LIG 1 -7.853 1.668 -0.669 0.00 0.00 +0.020 C ATOM 41 C LIG 1 -6.423 1.159 -0.513 0.00 0.00 +0.081 C ENDBRANCH 34 41 ENDBRANCH 28 35 BRANCH 30 42 ATOM 42 O LIG 1 -3.375 -3.553 0.282 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.675 -3.838 1.495 0.00 0.00 +0.277 C ENDBRANCH 30 42 BRANCH 32 44 ATOM 44 O LIG 1 -1.672 -0.293 -2.833 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -2.560 0.076 -3.893 0.00 0.00 +0.277 C ENDBRANCH 32 44 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 11